Int. J. Mol. Sci. 2006, 7(10), 456-468; doi:10.3390/i8200456
Article

Internal Test Sets Studies in a Group of Antimalarials

J. V. De Julián-Ortiz 1 email and E. Besalú 2,* email
1 Xarxa de Recerca de Malalties Tropicals, Facultat de Farmàcia, Universitat de València, Spain 2 Institut de Química Computacional, Facultat de Ciències, Universitat de Girona, Spain
* Author to whom correspondence should be addressed.
Received: 1 June 2006 / Accepted: 27 October 2006 / Published: 31 October 2006
(This article belongs to the Special Issue Virtual Combinatorial Synthesis and Drug Design)
PDF Full-text Download PDF Full-Text [100 KB, uploaded 20 June 2008 17:38 CEST]
Abstract: Topological indices have been applied to build QSAR models for a set of 20 an-timalarial cyclic peroxy cetals. In order to evaluate the reliability of the proposed linearmodels leave-n-out and Internal Test Sets (ITS) approaches have been considered. The pro-posed procedure resulted in a robust and consensued prediction equation and here it isshown why it is superior to the employed standard cross-validation algorithms involvingmultilinear regression models.
Keywords: Internal test sets method; topological indices; linear models; QSAR; statistical validation.

Article Statistics

Click here to load and display the download statistics.

Cite This Article

MDPI and ACS Style

De Julián-Ortiz, J.V.; Besalú, E. Internal Test Sets Studies in a Group of Antimalarials. Int. J. Mol. Sci. 2006, 7, 456-468.

AMA Style

De Julián-Ortiz JV, Besalú E. Internal Test Sets Studies in a Group of Antimalarials. International Journal of Molecular Sciences. 2006; 7(10):456-468.

Chicago/Turabian Style

De Julián-Ortiz, J. V.; Besalú, E. 2006. "Internal Test Sets Studies in a Group of Antimalarials." Int. J. Mol. Sci. 7, no. 10: 456-468.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert